Hierarchical carrier transport simulator for defected nanoparticle solids

Abstract The efficiency of nanoparticle (NP) solar cells has grown impressively in recent years, exceeding 16%. However, the carrier mobility in NP solar cells, and in other optoelectronic applications remains low, thus critically limiting their performance. Therefore, carrier transport in NP solids...

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Autores principales:	Chase Hansen, Davis Unruh, Miguel Alba, Caroline Qian, Alex Abelson, Matt Law, Gergely T. Zimanyi
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/532e2ad5f8ba409eb3f2f3d188499450
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spelling	oai:doaj.org-article:532e2ad5f8ba409eb3f2f3d1884994502021-12-02T14:25:27ZHierarchical carrier transport simulator for defected nanoparticle solids10.1038/s41598-021-86790-22045-2322https://doaj.org/article/532e2ad5f8ba409eb3f2f3d1884994502021-04-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-86790-2https://doaj.org/toc/2045-2322Abstract The efficiency of nanoparticle (NP) solar cells has grown impressively in recent years, exceeding 16%. However, the carrier mobility in NP solar cells, and in other optoelectronic applications remains low, thus critically limiting their performance. Therefore, carrier transport in NP solids needs to be better understood to further improve the overall efficiency of NP solar cell technology. However, it is technically challenging to simulate experimental scale samples, as physical processes from atomic to mesoscopic scales all crucially impact transport. To rise to this challenge, here we report the development of TRIDENS: the Transport in Defected Nanoparticle Solids Simulator, that adds three more hierarchical layers to our previously developed HINTS code for nanoparticle solar cells. In TRIDENS, we first introduced planar defects, such as twin planes and grain boundaries into individual NP SLs superlattices (SLs) that comprised the order of 103 NPs. Then we used HINTS to simulate the transport across tens of thousands of defected NP SLs, and constructed the distribution of the NP SL mobilities with planar defects. Second, the defected NP SLs were assembled into a resistor network with more than 104 NP SLs, thus representing about 107 individual NPs. Finally, the TRIDENS results were analyzed by finite size scaling to explore whether the percolation transition, separating the phase where the low mobility defected NP SLs percolate, from the phase where the high mobility undefected NP SLs percolate drives a low-mobility-to-highmobility transport crossover that can be extrapolated to genuinely macroscopic length scales. For the theoretical description, we adapted the Efros-Shklovskii bimodal mobility distribution percolation model. We demonstrated that the ES bimodal theory’s two-variable scaling function is an effective tool to quantitatively characterize this low-mobility-to-high-mobility transport crossover.Chase HansenDavis UnruhMiguel AlbaCaroline QianAlex AbelsonMatt LawGergely T. ZimanyiNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-12 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Chase Hansen Davis Unruh Miguel Alba Caroline Qian Alex Abelson Matt Law Gergely T. Zimanyi Hierarchical carrier transport simulator for defected nanoparticle solids
description	Abstract The efficiency of nanoparticle (NP) solar cells has grown impressively in recent years, exceeding 16%. However, the carrier mobility in NP solar cells, and in other optoelectronic applications remains low, thus critically limiting their performance. Therefore, carrier transport in NP solids needs to be better understood to further improve the overall efficiency of NP solar cell technology. However, it is technically challenging to simulate experimental scale samples, as physical processes from atomic to mesoscopic scales all crucially impact transport. To rise to this challenge, here we report the development of TRIDENS: the Transport in Defected Nanoparticle Solids Simulator, that adds three more hierarchical layers to our previously developed HINTS code for nanoparticle solar cells. In TRIDENS, we first introduced planar defects, such as twin planes and grain boundaries into individual NP SLs superlattices (SLs) that comprised the order of 103 NPs. Then we used HINTS to simulate the transport across tens of thousands of defected NP SLs, and constructed the distribution of the NP SL mobilities with planar defects. Second, the defected NP SLs were assembled into a resistor network with more than 104 NP SLs, thus representing about 107 individual NPs. Finally, the TRIDENS results were analyzed by finite size scaling to explore whether the percolation transition, separating the phase where the low mobility defected NP SLs percolate, from the phase where the high mobility undefected NP SLs percolate drives a low-mobility-to-highmobility transport crossover that can be extrapolated to genuinely macroscopic length scales. For the theoretical description, we adapted the Efros-Shklovskii bimodal mobility distribution percolation model. We demonstrated that the ES bimodal theory’s two-variable scaling function is an effective tool to quantitatively characterize this low-mobility-to-high-mobility transport crossover.
format	article
author	Chase Hansen Davis Unruh Miguel Alba Caroline Qian Alex Abelson Matt Law Gergely T. Zimanyi
author_facet	Chase Hansen Davis Unruh Miguel Alba Caroline Qian Alex Abelson Matt Law Gergely T. Zimanyi
author_sort	Chase Hansen
title	Hierarchical carrier transport simulator for defected nanoparticle solids
title_short	Hierarchical carrier transport simulator for defected nanoparticle solids
title_full	Hierarchical carrier transport simulator for defected nanoparticle solids
title_fullStr	Hierarchical carrier transport simulator for defected nanoparticle solids
title_full_unstemmed	Hierarchical carrier transport simulator for defected nanoparticle solids
title_sort	hierarchical carrier transport simulator for defected nanoparticle solids
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/532e2ad5f8ba409eb3f2f3d188499450
work_keys_str_mv	AT chasehansen hierarchicalcarriertransportsimulatorfordefectednanoparticlesolids AT davisunruh hierarchicalcarriertransportsimulatorfordefectednanoparticlesolids AT miguelalba hierarchicalcarriertransportsimulatorfordefectednanoparticlesolids AT carolineqian hierarchicalcarriertransportsimulatorfordefectednanoparticlesolids AT alexabelson hierarchicalcarriertransportsimulatorfordefectednanoparticlesolids AT mattlaw hierarchicalcarriertransportsimulatorfordefectednanoparticlesolids AT gergelytzimanyi hierarchicalcarriertransportsimulatorfordefectednanoparticlesolids
_version_	1718391368200486912

Hierarchical carrier transport simulator for defected nanoparticle solids

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